COMMAND FILE FOR EXTRACTING "|Fobs|" WITH FULLPROF
   t-AlF3   P4/nmm                                                    
   0   5   1  18   6   0   1   1   0   0   1   0   0   0   0   0   0
   0   0   1   0   1   0   0   0   1   1   0   1   0   0   2   0   0
 1.540560 1.544390  0.5000 90.0000 14.0000  0.7995  0.0000   80.00    0.0000
 40 0.01 0.40 0.40 0.40 0.20      9.7000     0.0200   145.0000   0.000   0.000
    9.71      1680.76
   10.41      1579.38
   10.63      1462.41
   11.57      1368.83
   13.19      1247.95
   16.21      1107.58
   18.51      1006.20
   33.35       698.16
   95.47       452.51
  105.21       444.71
  113.09       456.41
  118.65       491.50
  123.51       553.89
  129.55       604.58
  137.43       690.36
  141.83       752.75
  145.07       803.44
  149.71       908.72
    1.00    9.70
   15.56   16.26
   19.50   20.46
   24.80   25.70
   57.50   58.78
  145.00  170.00
       8    !Number of refined parameters
 -0.0714   11.00  0.0000    0.00  0.0000    0.00 0.000000    0.00   0
   t-AlF3                                                             
   0   0   0 0.0 0.0 1.0   2   0   0   0   0        0.00   0   5   0
P 4/N M M                <-- Space group symbol
 0.00100      0.4315  0.0000  0.0000  0.0000  0.0000   0   Scale ETA Bov Strain
     0.00000   21.00    0.00    0.00    0.00    0.00
 0.01320-0.02265 0.04003  0.0049  0.0000  0.0000  0.0000   0  U V W X Y Siz12
   51.00   41.00   31.00  101.00    0.00    0.00    0.00
  10.181686  10.181686   7.171207  90.000000  90.000000  90.000000 Cell params
   61.00000   61.00000   71.00000    0.00000    0.00000    0.00000
 1.00000 0.00000 0.08607 0.06924 0.00000 0.00000    O1 O2 A-symtry Params
    0.00    0.00   81.00   91.00    0.00    0.00
SUMMARY OF THE RESULT
 

        *******************************************************
        *** PROGRAM FULLPROF (Version 3.2  - Jan97-LLB JRC) ***
        *******************************************************
           Rietveld, Profile Matching & Integrated Intensity
                Refinement of X-ray and/or Neutron Data


    Date: 06/26/97  Time: 14:45:13.50   

 => PCR file code: talf30
 => DAT file code: talf30
 => Title:   t-AlF3   P4/nmm                                                    

 ==> CONDITIONS OF THIS RUN:

 => Global Refinement of X-ray powder diffraction data                          
    Bragg-Brentano or Debye-Scherrer geometry
 => The    5th default profile function was selected
 => Data supplied in free format 
 => Wavelengths:  1.54056 1.54439
 => Base of peaks: 2.0*HW*   14.00
 => Cos(Monochromator angle)=   0.7995
 => Absorption correction (muR-eff):   0.0000
 ==> Angular range, step and number of points:
     2Thmin:   9.7000  2Thmax: 145.0000  Step:   0.0200  No. of points:   6766
 => Pattern Matching (fixed scale) for phase: 1
 => Scor: 4.1565

 ==> RESULTS OF REFINEMENT:


 => No. of fitted parameters:    8


------------------------------------------------------------------------------
 => Phase No.  1    t-AlF3                               P 4/N M M           
------------------------------------------------------------------------------

 =>  No. of reflections:    894


 ==> PROFILE PARAMETERS:

 => Cell parameters      :
                             10.18125   0.00013
                             10.18125   0.00013
                              7.17076   0.00011
                             90.00000   0.00000
                             90.00000   0.00000
                             90.00000   0.00000
 
 => Overall scale factor :    0.001000000   0.000000000
 => ETA(p-V) or M(P-VII) :    0.37748   0.00458
 => Overall Tem. factor  :    0.00000   0.00000
 => Halfwidth parameters :    0.01302   0.00099
                             -0.02842   0.00167
                              0.04480   0.00051
 => Preferred orientation:    1.00000   0.00000
                              0.00000   0.00000
 => Asymmetry parameters :    0.07960   0.00243
                              0.06924   0.00000
                              0.00000   0.00000
                              0.00000   0.00000
 => X and Y parameters   :    0.00490   0.00000
                              0.00000   0.00000
 => Strain parameters    :    0.00000   0.00000
                              0.00000   0.00000
                              0.00000   0.00000
 => Size   parameters    :    0.00000   0.00000
                              0.00000   0.00000

 ==> GLOBAL PARAMETERS:

 => Zero-point:  -0.0773  0.0009
 => Cos( theta)-shift parameter :   0.0000  0.0000
 => Sin(2theta)-shift parameter :   0.0000  0.0000

 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS:

 => Cycle: 40 => MaxCycle: 40
 => N-P+C:  6561
 => Rp: 6.10     Rwp: 9.44     Rexp:    2.19 Chi2:  18.6      L.S. refinement
 => Conventional Rietveld R-factors ==>
 => Rp: 8.77     Rwp: 12.4     Rexp:    2.89 Chi2:  18.6    
 => Deviance: 0.123E+06     Dev*  :  18.75    
 => DW-Stat.:    0.1657     DW-exp:     1.9259
 => N-sigma of the GoF: 1007.248

 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS:

 => N-P+C:  6561
 => Rp: 6.10     Rwp: 9.44     Rexp:    2.19 Chi2:  18.6      L.S. refinement
 => Conventional Rietveld R-factors ==>
 => Rp: 8.77     Rwp: 12.4     Rexp:    2.89 Chi2:  18.6    
 => Deviance: 0.123E+06     Dev*  :  18.75    
 => DW-Stat.:    0.1657     DW-exp:     1.9259
 => N-sigma of the GoF:     1007.248
 => Phase:  1
 => Bragg R-factor:  2.28       Vol:     743.306   Fract(%):     0.00
 => Rf-factor= 1.32             ATZ:       0.000   Brindley:   1.0000
THE 447 EXTRACTED "|Fobs|" 
 Phase no.:   1    t-AlF3                     
   1   1   0    5.69    1.94
   0   0   1   23.26    6.52
   1   0   1  106.22    1.12
   2   0   0  140.60    1.45
   1   1   1   72.28    0.71
   2   0   1  229.54    1.36
   2   1   1  157.92    1.03
   2   2   0  187.87    2.16
   0   0   2    3.61    0.04
   1   0   2  217.60    1.62
   3   1   0  201.87    1.12
   2   2   1  207.14    1.09
   1   1   2  165.14    0.87
   3   0   1  224.64    1.81
   3   1   1   47.71    0.78
   2   0   2  131.16    1.89
   2   1   2    8.99    2.53
   3   2   1   44.05    2.65
   4   0   0    8.93    1.04
   2   2   2   46.31    3.64
   3   0   2   66.72    3.35
   3   3   0    5.78    0.53
   4   0   1    4.92    0.40
   3   1   2    9.20    0.54
   0   0   3  160.09    6.30
   4   1   1   20.02    2.93
   1   0   3   13.88    2.29
   4   2   0   62.52    2.00
   3   3   1   71.86    2.17
   1   1   3   46.26    1.51
   3   2   2   87.01    2.04
   4   2   1   63.87    1.88
   2   0   3   74.86    1.94
   2   1   3   41.79    2.46
   4   0   2  108.87    3.09
   4   1   2  168.46    2.05
   5   1   0   36.73    2.44
   3   3   2   27.03    1.63
   2   2   3   28.62    1.78
   5   0   1  140.20    2.03
   4   3   1   99.14    1.43
   3   0   3   92.72    1.33
   5   1   1  113.52    1.31
   4   2   2  143.42    1.49
   3   1   3  115.55    1.18
   5   2   1   27.65    1.21
   3   2   3   83.17    2.30
   4   4   0  271.54    4.40
   0   0   4  216.48    4.02
   5   0   2  229.40    2.08
   4   3   2  162.21    1.47
   1   0   4  228.18    1.99
   5   3   0  107.99    1.06
   4   4   1  129.92    1.21
   5   1   2  146.38    1.20
   4   0   3  299.25    2.18
   1   1   4  206.25    1.59
   4   1   3   76.74    2.09
   6   0   0  258.25    2.58
   5   3   1  147.78    1.41
   3   3   3  291.14    2.37
   2   0   4  112.95    1.04
   5   2   2   45.97    1.26
   2   1   4  126.52    2.21
   6   0   1  138.69    1.78
   4   2   3  237.52    2.25
   6   1   1   70.68    2.30
   6   2   0  253.90    2.81
   4   4   2  232.72    2.34
   2   2   4   78.11    1.01
   3   1   4   49.67    1.36
   5   4   1   44.11    1.14
   5   0   3  143.27    2.61
   4   3   3  101.31    1.85
   6   0   2  151.16    3.43
   5   1   3   75.35    1.59
   6   1   2  101.14    2.88
   3   2   4   51.47    1.52
   6   3   1  117.35    3.28
   5   2   3   25.80    0.71
   6   2   2   46.39    3.51
   4   0   4   29.18    2.29
   5   4   2   48.62    1.65
   4   1   4  150.49    2.90
   7   1   0   75.81    2.40
   5   5   0  107.21    3.40
   4   4   3   76.26    2.00
   3   3   4  110.68    2.81
   0   0   5  107.83    3.27
   7   0   1  111.00    4.37
   1   0   5   60.54    2.98
   6   4   0  104.49    2.31
   7   1   1   72.20    1.54
   5   5   1  102.10    2.18
   5   3   3   66.19    1.27
   4   2   4   75.54    1.48
   1   1   5   73.43    1.77
   6   3   2  137.29    3.04
   6   4   1  118.72    3.02
   6   0   3   59.58    1.47
   2   0   5   96.73    2.88
   7   2   1  103.41    2.85
   6   1   3   47.37    1.25
   2   1   5   93.95    2.53
   7   0   2   62.11    5.89
   5   0   4   28.68    2.46
   4   3   4   20.28    1.74
   7   3   0   71.42    2.42
   7   1   2   61.54    1.74
   5   5   2   87.04    2.47
   6   2   3   72.92    1.89
   5   1   4   47.45    1.24
   2   2   5   69.74    2.12
   5   4   3   30.68    2.69
   3   0   5   94.88    4.93
   7   3   1   66.09    2.55
   6   4   2   64.90    2.43
   3   1   5   29.30    1.55
   7   2   2   32.88    1.27
   5   2   4  155.43    3.47
   6   5   1   55.87    3.68
   6   3   3   12.79    0.73
   3   2   5   76.86    2.97
   8   0   0  354.15    6.46
   4   4   4  107.74    2.21
   8   0   1   98.16    3.02
   7   3   2   52.33    1.40
   5   3   4  140.36    2.54
   4   0   5  181.37    3.08
   8   1   1   88.84    2.08
   7   4   1   88.84    2.08
   7   0   3   51.17    1.37
   4   1   5   32.81    1.10
   8   2   0   77.26    2.35
   7   1   3   69.12    1.44
   5   5   3   97.75    2.04
   6   0   4  180.71    3.19
   3   3   5  171.68    2.98
   6   5   2  102.41    2.79
   6   1   4   85.57    2.39
   8   2   1   37.34    3.10
   6   4   3   25.71    2.22
   4   2   5   34.00    2.98
   7   2   3   40.87    3.86
   6   6   0  333.42    6.92
   8   0   2   98.08    1.96
   6   2   4   19.30    0.45
   0   0   6  211.60    6.41
   8   1   2   58.39    1.36
   7   4   2   58.39    1.36
   5   4   4  182.54    3.17
   1   0   6   37.25    0.83
   7   5   0   54.02    2.42
   6   6   1   64.31    2.93
   1   1   6  183.01    4.90
   8   3   1   89.57    2.52
   5   0   5   68.22    2.56
   4   3   5   48.24    1.81
   7   5   1   74.39    2.85
   8   2   2   51.76    1.97
   7   3   3   27.82    1.13
   5   1   5   37.03    1.33
   2   0   6  141.54    4.58
   6   3   4   49.55    3.67
   2   1   6   35.50    3.32
   6   5   3   63.74    5.49
   5   2   5    8.90    0.96
   8   4   0   37.19    5.16
   6   6   2   32.59    4.45
   2   2   6   45.52    4.46
   8   3   2   86.63    3.06
   7   0   4  154.89    4.31
   3   0   6   46.98    1.43
   9   1   0  143.91    2.64
   8   4   1   97.67    1.74
   7   5   2   89.75    1.49
   8   0   3  125.68    2.01
   7   1   4   94.80    1.51
   5   5   4  134.06    2.14
   4   4   5  102.00    1.64
   3   1   6  108.72    1.92
   9   0   1   94.28    2.83
   8   1   3   32.73    1.27
   7   4   3   32.73    1.27
   9   1   1   31.57    2.79
   6   4   4   72.73    4.10
   5   3   5   20.20    1.34
   7   2   4   78.25    4.70
   3   2   6   11.23    0.94
   8   2   3   64.44    4.42
   6   0   5   65.12    4.76
   9   2   1   31.34    3.38
   7   6   1   31.35    3.38
   6   1   5   20.41    3.21
   8   4   2   38.76    6.04
   4   0   6   36.70    5.24
   9   0   2  107.29    6.78
   4   1   6   26.85    1.83
   9   3   0  117.32    4.10
   9   1   2   70.66    2.21
   6   6   3   97.12    3.04
   7   3   4   50.65    1.78
   6   2   5   27.92    1.07
   3   3   6   19.95    0.89
   8   5   1   34.61    3.81
   8   3   3   12.29    1.83
   5   4   5    4.74    0.96
   9   3   1   31.03    4.36
   7   5   3   26.28    3.12
   4   2   6   97.67    4.50
   9   2   2   40.58    2.04
   7   6   2   40.58    2.04
   6   5   4   33.58    2.62
   6   3   5   62.26    6.93
   8   0   4   30.01    8.25
   8   5   2   31.42    2.94
   8   1   4   65.45    3.43
   7   4   4   65.45    3.43
   5   0   6   12.96    0.97
   4   3   6    9.17    0.69
   7   7   0   55.02    5.36
   9   3   2   23.84    2.51
   8   4   3   20.78    2.50
   5   1   6   50.20    4.44
   0   0   7   47.68    5.66
   9   4   1   22.85    2.32
   9   0   3   32.23    2.91
   7   0   5   78.67    5.74
   1   0   7   58.88    3.47
  10   0   0  107.47    4.08
   8   6   0   75.99    2.88
   7   7   1   72.77    2.74
   9   1   3   42.38    1.70
   8   2   4   39.36    1.69
   7   1   5   39.31    1.72
   5   5   5   55.60    2.43
   1   1   7   13.75    1.11
   5   2   6   21.11    4.65
  10   0   1   62.75    5.21
   8   6   1   44.37    3.68
   6   4   5   44.77    3.60
   2   0   7   68.41    5.21
  10   1   1   14.46    1.22
   9   2   3   26.55    2.07
   7   6   3   26.55    2.07
   7   2   5   60.54    3.67
   2   1   7   61.90    3.46
  10   2   0   62.12    3.97
   6   6   4   30.55    2.47
   4   4   6   55.60    5.37
   9   4   2   19.69    3.01
   8   3   4   23.82    4.04
   9   5   0   92.93    5.33
  10   2   1   54.51    3.08
   7   7   2   41.55    2.39
   7   5   4   10.09    0.93
   5   3   6    8.95    0.68
   2   2   7   42.41    4.86
   8   5   3   33.10    4.54
   3   0   7   83.26    5.31
   9   5   1   60.00    2.63
  10   0   2   70.10    3.01
   8   6   2   49.56    2.13
   9   3   3   33.74    1.57
   7   3   5   16.28    1.05
   6   0   6   16.62    1.06
   3   1   7    7.26    0.74
  10   1   2   44.94    5.38
   6   1   6    5.03    1.21
  10   3   1   29.95    8.22
   6   5   5   20.29    4.38
   3   2   7   64.49    5.07
  10   2   2   48.29    4.01
   8   4   4   14.81    1.40
   6   2   6    7.44    1.06
   9   0   4   15.40    5.88
   5   4   6   22.11    5.32
   9   5   2   48.46    3.83
   9   1   4   73.68    3.96
   8   0   5   44.17    2.68
   4   0   7   97.21    4.37
   8   7   1   42.52    2.20
   9   4   3   33.94    1.85
   8   1   5   54.70    2.34
   7   4   5   54.70    2.34
   4   1   7   53.00    2.82
  10   4   0   53.94    2.76
   7   7   3   63.99    3.90
   3   3   7   76.03    5.04
  10   3   2   48.71    3.35
   9   2   4   37.32    2.43
   7   6   4   37.32    2.43
   6   3   6   10.52    1.05
  10   4   1   21.83    2.03
  10   0   3   47.31    3.95
   8   6   3   33.46    2.80
   8   2   5   48.18    4.11
   4   2   7   34.05    2.67
   9   6   1   60.75    4.07
  10   1   3   20.37    1.83
   8   7   2   11.69    3.92
   8   5   4   41.18    7.41
   7   0   6    7.06    1.95
  11   1   0   15.75    2.10
  10   2   3   30.86    3.03
   9   3   4   37.73    2.89
   6   6   5   63.38    3.74
   7   1   6   60.14    2.88
   5   5   6   85.05    4.08
  11   0   1   21.31    1.52
   8   3   5   57.69    3.75
   5   0   7   48.80    3.79
   4   3   7   34.51    2.68
  11   1   1   31.32    2.24
  10   4   2   19.76    1.46
   9   5   3   14.70    1.19
   7   5   5   30.40    2.04
   6   4   6   70.43    3.74
   5   1   7   27.35    1.83
   9   6   2   73.43    3.91
   7   2   6    8.52    0.98
  11   2   1   33.43    5.44
  10   5   1   33.43    5.44
  10   3   3    9.58    1.91
   5   2   7   13.37    2.55
   8   8   0   64.98   12.86
   0   0   8   98.36   12.53
  11   0   2   43.60    5.32
   9   4   4   10.54    1.65
  11   3   0   83.95    2.89
   9   7   0   83.94    2.89
   1   0   8   71.15    2.36
   8   8   1   74.23    2.47
  11   1   2   39.16    1.22
   7   7   4  109.61    3.15
   8   4   5  112.81    3.04
   7   3   6   39.96    1.24
   4   4   7    7.40    0.28
   1   1   8   20.45    0.80
   8   7   3   25.92    1.19
   9   0   5   69.56    4.80
  11   3   1   36.56    2.22
   9   7   1   36.56    2.22
  10   0   4   85.22    4.07
   8   6   4   60.25    2.88
   9   1   5   13.10    0.85
   5   3   7   13.14    0.90
   2   0   8   35.08    1.76
  11   2   2   28.48    1.40
  10   5   2   28.48    1.40
  10   1   4   88.21    4.04
   6   5   6   14.57    1.23
   2   1   8   72.32    3.62
  10   4   3   30.30    2.11
   6   0   7    6.38    0.80
   9   6   3    0.00    0.00
   9   2   5    0.44    0.13
   7   6   5    0.44    0.13
   6   1   7   38.47    3.58
  10   6   0  122.97    6.02
   8   8   2   78.48    3.77
  10   2   4   27.52    1.99
   8   0   6   37.13    2.61
   2   2   8   58.49    6.09
   8   1   6   12.69    2.83
   7   4   6   12.69    2.83
   3   0   8   17.66    4.62
  10   6   1   11.93    3.12
  11   3   2   12.24    3.22
   9   7   2   12.24    3.22
   9   5   4    4.40    1.44
   6   2   7   35.82    5.06
   3   1   8   32.84    3.26
  11   4   1   34.16    3.40
  11   0   3   38.78    4.09
   8   5   5   37.49    4.08
   5   4   7   12.32    1.38
  11   1   3   47.87    3.32
   9   3   5   80.88    3.52
   8   2   6   92.75    3.81
  10   3   4    3.72    0.28
   3   2   8   24.23    7.94
  11   2   3    0.00    0.00
  10   5   3    0.00    0.00
   6   3   7   64.60    6.98
  12   0   0   63.41    7.74
  10   6   2   17.00    2.37
   6   6   6   30.72    3.54
   4   0   8   27.74    3.12
  11   4   2   28.62    2.88
   8   7   4   71.23    5.06
   8   3   6   13.64    1.63
  11   5   0   82.16    4.15
   4   1   8   44.69    2.25
  12   0   1   68.15    3.43
   8   8   3   15.42    1.02
   7   5   6   55.99    3.87
   3   3   8   45.58    3.44
  12   1   1   33.13    2.50
   9   8   1   33.13    2.50
   9   4   5    8.54    1.01
   7   0   7   69.97    5.13
  12   2   0   56.86    3.81
  11   5   1   41.31    2.77
  11   3   3   29.03    2.20
   9   7   3   29.03    2.20
  10   4   4   19.55    1.78
   7   7   5   34.14    3.42
   7   1   7   37.27    2.90
   5   5   7   52.70    4.09
   4   2   8    4.92    0.71
   9   6   4    7.94    1.81
  12   2   1   26.80    6.86
  10   0   5   44.49    7.19
   8   6   5   31.46    5.09
   6   4   7   37.70    6.21
  10   7   1    8.33    1.90
  10   1   5    5.28    1.58
   7   2   7   36.47    8.81
  12   0   2    0.00    0.00
   8   4   6    0.92    0.40
  12   1   2   28.55    7.28
   9   8   2   28.54    7.28
  11   0   4    0.01    0.00
   9   0   6    0.00    0.00
   5   0   8   23.26    3.95
   4   3   8   16.45    2.80
  11   5   2   20.49    3.21
  10   6   3   27.23    3.86
  11   1   4   29.18    3.85
  10   2   5   43.66    5.99
   9   1   6    7.77    1.58
   5   1   8   23.40    3.54
  12   3   1   24.16    3.66
  11   4   3    4.62    0.84
  12   2   2   43.91    8.25
   9   5   5    6.56    2.30
   7   3   7    2.80    0.57
  10   7   2   34.86    3.29
  11   2   4   66.56    4.31
  10   5   4   66.56    4.31
   9   2   6    2.36    0.29
   7   6   6    2.36    0.29
   5   2   8   81.46    4.95